Detailed information for compound 1608103

Basic information

Technical information
  • TDR Targets ID: 1608103
  • Name: 2-methyl-1-(3-methylbutyl)benzo[f]benzimidazo le-4,9-dione
  • MW: 282.337 | Formula: C17H18N2O2
  • H donors: 0 H acceptors: 3 LogP: 3.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(C)nc2c1C(=O)c1ccccc1C2=O)C
  • InChi: 1S/C17H18N2O2/c1-10(2)8-9-19-11(3)18-14-15(19)17(21)13-7-5-4-6-12(13)16(14)20/h4-7,10H,8-9H2,1-3H3
  • InChiKey: ZXDUHLILVJMEQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopentyl-2-methyl-benzo[f]benzimidazole-4,9-dione
  • 1-isopentyl-2-methylbenzo[f]benzimidazole-4,9-dione
  • 1-isoamyl-2-methyl-benzo[f]benzimidazole-4,9-quinone
  • NSC651758
  • NCI60_018095

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1005 0.4117 0.4117
Mycobacterium tuberculosis Probable thioesterase TesA 0.0896 0.3539 0.4711
Loa Loa (eye worm) hypothetical protein 0.0602 0.1976 0.1976
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1142 0.4848 0.6337
Onchocerca volvulus 0.1005 0.4117 0.4531
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.027 0.0206 0.5
Mycobacterium ulcerans thioesterase TesA 0.0896 0.3539 0.3403
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1142 0.4848 0.6337
Loa Loa (eye worm) hypothetical protein 0.1806 0.8384 0.8384
Echinococcus granulosus adam 17 protease 0.0434 0.1078 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.027 0.0206 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.027 0.0206 0.5
Loa Loa (eye worm) glutaminase 0.211 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0711 0.2554 0.2941
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.2038 0.9617 0.9613
Mycobacterium ulcerans glutaminase 0.211 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1142 0.4848 0.6541
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1075 0.4493 0.581
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0379 0.0786 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0435 0.1084 0.128
Trichomonas vaginalis glutaminase, putative 0.211 1 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0331 0.0529 0.033
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1075 0.4493 0.6044
Mycobacterium ulcerans Type I modular polyketide synthase 0.1075 0.4493 0.4377
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.027 0.0206 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0772 0.2881 0.3791
Toxoplasma gondii type I fatty acid synthase, putative 0.1142 0.4848 1
Onchocerca volvulus Fatty acid synthase homolog 0.1938 0.9086 1
Brugia malayi AMP-binding enzyme family protein 0.1005 0.4117 0.4051
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.027 0.0206 0.5
Mycobacterium ulcerans thioesterase 0.0896 0.3539 0.3403
Mycobacterium leprae Polyketide synthase Pks13 0.1607 0.7323 1
Mycobacterium ulcerans polyketide synthase 0.1075 0.4493 0.4377
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1075 0.4493 0.6044
Mycobacterium ulcerans Type I modular polyketide synthase 0.1075 0.4493 0.4377
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1142 0.4848 0.474
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0698 0.2482 0.4903
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1142 0.4848 0.6541
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0711 0.2554 0.2397
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0292 0.0325 0.2049
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.027 0.0206 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0865 0.3374 0.4155
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1607 0.7323 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0896 0.3539 0.4398
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1142 0.4848 0.474
Brugia malayi AMP-binding enzyme family protein 0.0331 0.0529 0.0423
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0338 0.0567 0.0558
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1042 0.4317 0.5799
Mycobacterium ulcerans polyketide synthase Pks13 0.1607 0.7323 0.7267
Mycobacterium ulcerans fatty acid synthase Fas 0.0338 0.0567 0.0369
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1075 0.4493 0.4377
Echinococcus multilocularis adam 17 protease 0.0373 0.0753 0.9418
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0611 0.2023 0.2593
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.037 0.0737 0.0795
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0865 0.3374 0.3235
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0331 0.0529 0.0505
Leishmania major hypothetical protein, conserved 0.0324 0.0494 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1042 0.4317 0.5799
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0292 0.0325 0.1364
Mycobacterium leprae Probable polyketide synthase Pks1 0.1142 0.4848 0.6337
Mycobacterium tuberculosis Conserved protein 0.0324 0.0494 0.0455
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1075 0.4493 0.4431
Brugia malayi Methyltransferase-like protein 4 0.0324 0.0494 0.0387
Mycobacterium tuberculosis Hypothetical protein 0.0324 0.0494 0.0455
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0543 0.1662 0.3136
Giardia lamblia Methyltransferase like 2 0.0324 0.0494 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1142 0.4848 0.6541
Loa Loa (eye worm) glutaminase 2 0.211 1 1
Onchocerca volvulus 0.1872 0.873 0.9609
Mycobacterium ulcerans Type I modular polyketide synthase 0.1075 0.4493 0.4377
Mycobacterium ulcerans polyketide synthase 0.1142 0.4848 0.474
Loa Loa (eye worm) hypothetical protein 0.0841 0.3248 0.3248
Schistosoma mansoni methyltransferase-related 0.0324 0.0494 0.0294
Loa Loa (eye worm) fatty acid synthase 0.1061 0.4416 0.4416
Loa Loa (eye worm) acyl carrier protein 0.0494 0.1401 0.1401
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1607 0.7323 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1075 0.4493 0.581
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.027 0.0206 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0765 0.2843 0.5682
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0379 0.0786 0.6658
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0879 0.345 0.4587
Mycobacterium ulcerans polyketide synthase Pks9 0.0711 0.2554 0.2397
Schistosoma mansoni glutaminase 0.211 1 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1005 0.4117 0.5519
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.027 0.0206 0.0096
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0865 0.3374 0.3235
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1075 0.4493 0.6044
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.027 0.0206 0.0206
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0373 0.0753 0.0558
Loa Loa (eye worm) matrixin family protein 0.0252 0.0111 0.0111

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.222 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.92 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.836 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.651 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.634 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.618 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.606 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.524 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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